3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid

C33H27F3N2O2 — CID 66914153

IUPAC3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H27F3N2O2/c34-33(35,36)29-11-5-10-28-31(26(21-38-32(28)29)18-23-6-2-1-3-7-23)25-8-4-9-27(19-25)37-20-24-14-12-22(13-15-24)16-17-30(39)40/h1-15,19,21,37H,16-18,20H2,(H,39,40)
InChIKeyDWHPAAPXSBJPLC-UHFFFAOYSA-N
MW540.59 g/mol
LogP8.14
Rot. Bonds9

About 3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid

3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid (PubChem CID 66914153) has the molecular formula C33H27F3N2O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
PubChem CID66914153
Molecular FormulaC33H27F3N2O2
Molecular Weight540.59 g/mol
Exact Mass540.20
IUPAC Name3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H27F3N2O2/c34-33(35,36)29-11-5-10-28-31(26(21-38-32(28)29)18-23-6-2-1-3-7-23)25-8-4-9-27(19-25)37-20-24-14-12-22(13-15-24)16-17-30(39)40/h1-15,19,21,37H,16-18,20H2,(H,39,40)
InChIKeyDWHPAAPXSBJPLC-UHFFFAOYSA-N
XLogP8.14
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 58.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid (CID 66914153) is 3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid is O=C(O)CCc1ccc(CNc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid?
The InChIKey is DWHPAAPXSBJPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N2O2/c34-33(35,36)29-11-5-10-28-31(26(21-38-32(28)29)18-23-6-2-1-3-7-23)25-8-4-9-27(19-25)37-20-24-14-12-22(13-15-24)16-17-30(39)40/h1-15,19,21,37H,16-18,20H2,(H,39,40).
What are the key properties of 3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid?
3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid has a molecular weight of 540.59 g/mol, XLogP of 8.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]anilino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 66914153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).